1-(5-chloro-2-methoxyphenyl)ethan-1-one

• ChemBase ID: 250186
• Molecular Formular: C9H9ClO2
• Molecular Mass: 184.61956
• Monoisotopic Mass: 184.02910721
• SMILES: c1(C(=O)C)c(ccc(c1)Cl)OC
• Canonical SMILES: COc1ccc(cc1C(=O)C)Cl
• InChI: InChI=1S/C9H9ClO2/c1-6(11)8-5-7(10)3-4-9(8)12-2/h3-5H,1-2H3
• InChIKey: QPIUQLBBCQTWMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-chloro-2-methoxyphenyl)ethan-1-one
• IUPAC Traditional name: 1-(5-chloro-2-methoxyphenyl)ethanone
• Synonyms: 1-(5-chloro-2-methoxyphenyl)ethanone

Database IDs

• CAS Number: 6342-64-9
• MDL Number: MFCD00174339
• PubChem SID: 164306096
• PubChem CID: 240434

CALCULATED PROPERTIES

• Acid pKa: 15.467658
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9772668
• LogD (pH = 7.4): 1.9772668
• Log P: 1.9772668
• Molar Refractivity: 47.7288 cm^3
• Polarizability: 18.462183 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 33 - 35°C
• Hydrophobicity(logP): 2.556

Product Information

• Purity: 95%; 95+%